3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide

C20H16ClN3S — CID 66488142

IUPAC3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2cccc3ccccc23)CC1c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN3S/c21-15-10-8-14(9-11-15)19-12-18(23-24(19)20(22)25)17-7-3-5-13-4-1-2-6-16(13)17/h1-11,19H,12H2,(H2,22,25)
InChIKeyGLSJNFRNEHSOFG-UHFFFAOYSA-N
MW365.89 g/mol
LogP4.89
Rot. Bonds2

About 3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide

3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 66488142) has the molecular formula C20H16ClN3S and a molecular weight of 365.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID66488142
Molecular FormulaC20H16ClN3S
Molecular Weight365.89 g/mol
Exact Mass365.08
IUPAC Name3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2cccc3ccccc23)CC1c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN3S/c21-15-10-8-14(9-11-15)19-12-18(23-24(19)20(22)25)17-7-3-5-13-4-1-2-6-16(13)17/h1-11,19H,12H2,(H2,22,25)
InChIKeyGLSJNFRNEHSOFG-UHFFFAOYSA-N
XLogP4.89
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 66488119
3-[2-[3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 66488133
1-(5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 53317051
(3R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 139085278
3-(4-chlorophenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71821305
3-(4-chlorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 135849816
5-(4-bromophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71524870
(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7357012
5-(4-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71524965
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 66488459
3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 52952889
3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 50998327

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide (CID 66488142) is 3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2cccc3ccccc23)CC1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is GLSJNFRNEHSOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3S/c21-15-10-8-14(9-11-15)19-12-18(23-24(19)20(22)25)17-7-3-5-13-4-1-2-6-16(13)17/h1-11,19H,12H2,(H2,22,25).
What are the key properties of 3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide?
3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 365.89 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 66488142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).